ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5 | 精密化 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | CNS | | 精密化 | DENZO | | データ削減 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.76→54.23 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.931 / SU B: 4.99 / SU ML: 0.14 / 交差検証法: THROUGHOUT / σ(F): 2 / ESU R: 0.155 / ESU R Free: 0.162 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2503 | 1074 | 5.1 % | RANDOM |
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Rwork | 0.1972 | - | - | - |
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obs | 0.20449 | 19955 | 92.9 % | - |
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all | - | 29187 | - | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 36.752 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.212 Å2 | 1.916 Å2 | 0 Å2 |
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2- | - | 6.212 Å2 | 0 Å2 |
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3- | - | - | -12.424 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.76→54.23 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1870 | 0 | 6 | 142 | 2018 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.038 | 0.021 | 1887 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1640 | X-RAY DIFFRACTION | r_angle_refined_deg2.724 | 1.919 | 2558 | X-RAY DIFFRACTION | r_angle_other_deg1.19 | 3 | 3814 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.329 | 5 | 230 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.171 | 0.2 | 266 | X-RAY DIFFRACTION | r_gen_planes_refined0.015 | 0.02 | 2143 | X-RAY DIFFRACTION | r_gen_planes_other0.012 | 0.02 | 395 | X-RAY DIFFRACTION | r_nbd_refined0.254 | 0.2 | 407 | X-RAY DIFFRACTION | r_nbd_other0.278 | 0.2 | 2116 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other0.106 | 0.2 | 1281 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.272 | 0.2 | 183 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.145 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.357 | 0.2 | 29 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.343 | 0.2 | 51 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.357 | 0.2 | 23 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it1.998 | 1.5 | 1142 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it3.422 | 2 | 1833 | X-RAY DIFFRACTION | r_scbond_it5.192 | 3 | 745 | X-RAY DIFFRACTION | r_scangle_it7.892 | 4.5 | 725 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.763→1.809 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.45 | 42 |
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Rwork | 0.432 | 851 |
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Xplor file | Refine-ID | Serial no | Param file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramX-RAY DIFFRACTION | 2 | ion.paramX-RAY DIFFRACTION | 3 | acetate.paramX-RAY DIFFRACTION | 4 | water_rep.param | | | |
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